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Chemical ID: 4605349
Chemical ID:
4605349
Name [?]:
4-[(4-fluorophenyl)methyl-tert-butyl-amino]-4-oxo-but-2-enoic acid
SMILES [?]:
CC(C)(C)N(Cc1ccc(cc1)F)C(=O)C=CC(=O)O
InChi [?]:
InChI=1/C15H18FNO3/c1-15(2,3)17(13(18)8-9-14(19)20)10-11-4-6-12(16)7-5-11/h4-9H,10H2,1-3H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,3,4,8,12,9,11,16,17,6,7,10,14,18,2,13,5,15,19,20/E:(1,2,3)(4,5)(6,7)(19,20)/rA:20nCCCCNCCCCCCCFCOCCCOO/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;d10;d7s11;s10;s5;d14;s14;w16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18FNO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.75457 |
Area: | 436.553 |
Solvation: | -4.15926 |
Coulombic: | -46.5676 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 279.307 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.69 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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